3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid

C10H7ClF2O4S — CID 43323727

IUPAC3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
SMILESC=C(Cl)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C10H7ClF2O4S/c1-5(11)4-18(16,17)7-3-2-6(12)8(9(7)13)10(14)15/h2-3H,1,4H2,(H,14,15)
InChIKeyMKESWRKVBQEEAH-UHFFFAOYSA-N
MW296.68 g/mol
LogP2.19
Rot. Bonds4

About 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid

3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid (PubChem CID 43323727) has the molecular formula C10H7ClF2O4S and a molecular weight of 296.68 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
PubChem CID43323727
Molecular FormulaC10H7ClF2O4S
Molecular Weight296.68 g/mol
Exact Mass295.97
IUPAC Name3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
SMILESC=C(Cl)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C10H7ClF2O4S/c1-5(11)4-18(16,17)7-3-2-6(12)8(9(7)13)10(14)15/h2-3H,1,4H2,(H,14,15)
InChIKeyMKESWRKVBQEEAH-UHFFFAOYSA-N
XLogP2.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
CID 43323721
3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
CID 114525754
2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382849
2,6-difluoro-3-(prop-2-enylsulfamoyl)benzoic acid
CID 30054012
2,6-difluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019781
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
CID 43323690
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213
2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61404116

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid (CID 43323727) is 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid is C=C(Cl)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid?
The InChIKey is MKESWRKVBQEEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O4S/c1-5(11)4-18(16,17)7-3-2-6(12)8(9(7)13)10(14)15/h2-3H,1,4H2,(H,14,15).
What are the key properties of 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid?
3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid has a molecular weight of 296.68 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 43323727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).